日期:
2020 年 — 2026 年
2020
2021
2022
2023
2024
2025
2026
影响因子:

Free and open-source QSAR-ready workflow for automated standardization of chemical structures in support of QSAR modeling

用于支持 QSAR 建模的化学结构自动化标准化的免费开源 QSAR 就绪工作流程

Mansouri, Kamel; Moreira-Filho, José T; Lowe, Charles N; Charest, Nathaniel; Martin, Todd; Tkachenko, Valery; Judson, Richard; Conway, Mike; Kleinstreuer, Nicole C; Williams, Antony J

Machine Learning Models for Mycobacterium tuberculosisIn Vitro Activity: Prediction and Target Visualization

用于结核分枝杆菌体外活性的机器学习模型:预测和靶点可视化

Lane, Thomas R; Urbina, Fabio; Rank, Laura; Gerlach, Jacob; Riabova, Olga; Lepioshkin, Alexander; Kazakova, Elena; Vocat, Anthony; Tkachenko, Valery; Cole, Stewart; Makarov, Vadim; Ekins, Sean

CATMoS: Collaborative Acute Toxicity Modeling Suite

CATMoS:协作式急性毒性建模套件

Mansouri, Kamel; Karmaus, Agnes L; Fitzpatrick, Jeremy; Patlewicz, Grace; Pradeep, Prachi; Alberga, Domenico; Alepee, Nathalie; Allen, Timothy E H; Allen, Dave; Alves, Vinicius M; Andrade, Carolina H; Auernhammer, Tyler R; Ballabio, Davide; Bell, Shannon; Benfenati, Emilio; Bhattacharya, Sudin; Bastos, Joyce V; Boyd, Stephen; Brown, J B; Capuzzi, Stephen J; Chushak, Yaroslav; Ciallella, Heather; Clark, Alex M; Consonni, Viviana; Daga, Pankaj R; Ekins, Sean; Farag, Sherif; Fedorov, Maxim; Fourches, Denis; Gadaleta, Domenico; Gao, Feng; Gearhart, Jeffery M; Goh, Garett; Goodman, Jonathan M; Grisoni, Francesca; Grulke, Christopher M; Hartung, Thomas; Hirn, Matthew; Karpov, Pavel; Korotcov, Alexandru; Lavado, Giovanna J; Lawless, Michael; Li, Xinhao; Luechtefeld, Thomas; Lunghini, Filippo; Mangiatordi, Giuseppe F; Marcou, Gilles; Marsh, Dan; Martin, Todd; Mauri, Andrea; Muratov, Eugene N; Myatt, Glenn J; Nguyen, Dac-Trung; Nicolotti, Orazio; Note, Reine; Pande, Paritosh; Parks, Amanda K; Peryea, Tyler; Polash, Ahsan H; Rallo, Robert; Roncaglioni, Alessandra; Rowlands, Craig; Ruiz, Patricia; Russo, Daniel P; Sayed, Ahmed; Sayre, Risa; Sheils, Timothy; Siegel, Charles; Silva, Arthur C; Simeonov, Anton; Sosnin, Sergey; Southall, Noel; Strickland, Judy; Tang, Yun; Teppen, Brian; Tetko, Igor V; Thomas, Dennis; Tkachenko, Valery; Todeschini, Roberto; Toma, Cosimo; Tripodi, Ignacio; Trisciuzzi, Daniela; Tropsha, Alexander; Varnek, Alexandre; Vukovic, Kristijan; Wang, Zhongyu; Wang, Liguo; Waters, Katrina M; Wedlake, Andrew J; Wijeyesakere, Sanjeeva J; Wilson, Dan; Xiao, Zijun; Yang, Hongbin; Zahoranszky-Kohalmi, Gergely; Zakharov, Alexey V; Zhang, Fagen F; Zhang, Zhen; Zhao, Tongan; Zhu, Hao; Zorn, Kimberley M; Casey, Warren; Kleinstreuer, Nicole C

Deep Learning Insights into Lanthanides Complexation Chemistry

深度学习在镧系元素络合化学中的应用

Mitrofanov, Artem A; Matveev, Petr I; Yakubova, Kristina V; Korotcov, Alexandru; Sattarov, Boris; Tkachenko, Valery; Kalmykov, Stepan N

Comparing and Validating Machine Learning Models for Mycobacterium tuberculosis Drug Discovery.

比较和验证用于结核分枝杆菌药物发现的机器学习模型

Lane Thomas, Russo Daniel P, Zorn Kimberley M, Clark Alex M, Korotcov Alexandru, Tkachenko Valery, Reynolds Robert C, Perryman Alexander L, Freundlich Joel S, Ekins Sean

Programmatic conversion of crystal structures into 3D printable files using Jmol

使用 Jmol 将晶体结构程序化转换为 3D 打印文件

Scalfani, Vincent F; Williams, Antony J; Tkachenko, Valery; Karapetyan, Karen; Pshenichnov, Alexey; Hanson, Robert M; Liddie, Jahred M; Bara, Jason E

High-performance integrated virtual environment (HIVE): a robust infrastructure for next-generation sequence data analysis

高性能集成虚拟环境(HIVE):面向下一代序列数据分析的强大基础设施

Simonyan, Vahan; Chumakov, Konstantin; Dingerdissen, Hayley; Faison, William; Goldweber, Scott; Golikov, Anton; Gulzar, Naila; Karagiannis, Konstantinos; Vinh Nguyen Lam, Phuc; Maudru, Thomas; Muravitskaja, Olesja; Osipova, Ekaterina; Pan, Yang; Pschenichnov, Alexey; Rostovtsev, Alexandre; Santana-Quintero, Luis; Smith, Krista; Thompson, Elaine E; Tkachenko, Valery; Torcivia-Rodriguez, John; Voskanian, Alin; Wan, Quan; Wang, Jing; Wu, Tsung-Jung; Wilson, Carolyn; Mazumder, Raja

The Chemical Validation and Standardization Platform (CVSP): large-scale automated validation of chemical structure datasets

化学验证与标准化平台(CVSP):大规模化学结构数据集的自动化验证

Karapetyan, Karen; Batchelor, Colin; Sharpe, David; Tkachenko, Valery; Williams, Antony J

Online chemical modeling environment (OCHEM): web platform for data storage, model development and publishing of chemical information

在线化学建模环境(OCHEM):用于数据存储、模型开发和化学信息发布的网络平台

Sushko, Iurii; Novotarskyi, Sergii; Körner, Robert; Pandey, Anil Kumar; Rupp, Matthias; Teetz, Wolfram; Brandmaier, Stefan; Abdelaziz, Ahmed; Prokopenko, Volodymyr V; Tanchuk, Vsevolod Y; Todeschini, Roberto; Varnek, Alexandre; Marcou, Gilles; Ertl, Peter; Potemkin, Vladimir; Grishina, Maria; Gasteiger, Johann; Schwab, Christof; Baskin, Igor I; Palyulin, Vladimir A; Radchenko, Eugene V; Welsh, William J; Kholodovych, Vladyslav; Chekmarev, Dmitriy; Cherkasov, Artem; Aires-de-Sousa, Joao; Zhang, Qing-You; Bender, Andreas; Nigsch, Florian; Patiny, Luc; Williams, Antony; Tkachenko, Valery; Tetko, Igor V